Toward Rational Design of Next-Generation Renewable Energy Materials: Photovoltaics from Materials to Device Model

Materials design and discovery hold a critical place in the 21st century economy, with broad impact that spans the transportation, health, microelectronic and renewable energy industries.

 Creating novel materials with specific combinations of properties that meet specific functional needs is a multidisciplinary challenge that requires rational design, development and application of computational tools, validation of theories through materials synthesis, characterization, device-like measurements, and theory-driven discovery of tailored materials. The interdisciplinary team of researchers will:

·         Develop and apply multiscale multiphysics theoretical and computational models to predict how light absorption, carrier generation, life time, recombination, transport, and space-charge distribution in thin films and across material interfaces contribute to solar conversion efficiency.

·         Synthesize new materials based on earth-abundant chalcogenide semiconductors and characterize their optical and electrical properties, including time-resolved photoluminescence, charge transport, and device-level efficiency.

·         Validate theories with the experimental data and utilize theoretical and computational models to drive the rational discovery of novel chalcogenide-based solar energy materials.

The project’s principal investigator is Alexey Akimov, PhD, assistant professor in the Department of Chemistry. Co-principal investigators are Michel Dupuis, research professor in the Department of Chemical and Biological Engineering and the Computational and Data-Enabled Science and Engineering program; Edward Furlani, PhD, professor in the departments of Chemical and Biological Engineering, and Electrical Engineering; Hao Zeng, PhD, professor in the Department of Physics; Athos Petrou, PhD, UB Distinguished Professor in the Department of Physics; Vladimir Mitin, PhD, professor in the Department of Electrical Engineering.